chempirical

Calcium fumarate

C4H2CaO4CAS 19855-56-2154.13 g/mol

Open in Covalent MOL file
O−OO−OCa2+
AlkeneCarboxylic acid

Properties

Molecular formula
C4H2CaO4
Molar mass
154.13 g/mol
Exact mass
153.9579 Da
logP
-0.67Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
19855-56-2
SMILES
[O-]C(=O)/C=C/C([O-])=O.[Ca+2]
InChIKey
XJUWMMYUOLYYJE-TYYBGVCCSA-N
InChI
InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1+;

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Names and synonyms

3 names
  • 2-Butenedioic acid (2E)-, calcium salt (1:1)
  • Fumaric acid, calcium salt (1:1)
  • 2-Butenedioic acid (E)-, calcium salt (1:1)

Work with Calcium fumarate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Iron(II) fumarate141-01-567 % similar Disodium fumarate17013-01-367 % similar Disodium maleate371-47-167 % similar Calcium sorbate7492-55-961 % similar Sodium fumarate5873-57-448 % similar Sodium fumarate7704-73-648 % similar Dibutyltin maleate78-04-643 % similar Potassium sorbate24634-61-542 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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